1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-6-ol

• ChemBase ID: 633689
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: N1(C(=O)c2[nH]ccc2)CC(CN(Cc2cc3c(OCC3)cc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1ccc[nH]1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C19H23N3O3/c23-16-12-21(11-14-3-4-18-15(10-14)5-9-25-18)7-8-22(13-16)19(24)17-2-1-6-20-17/h1-4,6,10,16,20,23H,5,7-9,11-13H2
• InChIKey: JOBJGOFVXWFMHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-6-ol
• Synonyms: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(1H-pyrrol-2-ylcarbonyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.682708
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6031708
• LogD (pH = 7.4): 0.88384134
• Log P: 1.0945985
• Molar Refractivity: 95.9641 cm^3
• Polarizability: 36.489815 Å^3
• Polar Surface Area: 68.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.62
• LOG S: -2.47
• Polar Surface Area: 68.8 Å^2
• Rotatable Bonds: 3